4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide

C42H42ClFN10O5 — CID 167206457

About 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide

4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide (PubChem CID 167206457) has the molecular formula C42H42ClFN10O5 and a molecular weight of 821.31 g/mol. Its IUPAC name is 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
• PubChem CID: 167206457
• Molecular Formula: C42H42ClFN10O5
• Molecular Weight: 821.31 g/mol
• Exact Mass: 820.30
• IUPAC Name: 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide
• SMILES: Nc1nccn2c(N3CCC4(CC3)CN(CCCCOc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12
• InChI: InChI=1S/C42H42ClFN10O5/c43-27-9-12-46-33(21-27)48-38(56)25-3-5-30(31(44)20-25)35-36-37(45)47-13-17-53(36)41(50-35)52-15-10-42(11-16-52)23-51(24-42)14-1-2-18-59-28-4-6-29-26(19-28)22-54(40(29)58)32-7-8-34(55)49-39(32)57/h3-6,9,12-13,17,19-21,32H,1-2,7-8,10-11,14-16,18,22-24H2,(H2,45,47)(H,46,48,56)(H,49,55,57)
• InChIKey: CXFVSHAIVGPYOE-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 180.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.31
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?

The IUPAC name of 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide (CID 167206457) is 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide.

What is the SMILES notation for 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?

The canonical SMILES for 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide is Nc1nccn2c(N3CCC4(CC3)CN(CCCCOc3ccc5c(c3)CN(C3CCC(=O)NC3=O)C5=O)C4)nc(-c3ccc(C(=O)Nc4cc(Cl)ccn4)cc3F)c12.

What is the InChIKey of 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?

The InChIKey is CXFVSHAIVGPYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClFN10O5/c43-27-9-12-46-33(21-27)48-38(56)25-3-5-30(31(44)20-25)35-36-37(45)47-13-17-53(36)41(50-35)52-15-10-42(11-16-52)23-51(24-42)14-1-2-18-59-28-4-6-29-26(19-28)22-54(40(29)58)32-7-8-34(55)49-39(32)57/h3-6,9,12-13,17,19-21,32H,1-2,7-8,10-11,14-16,18,22-24H2,(H2,45,47)(H,46,48,56)(H,49,55,57).

What are the key properties of 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide?

4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide has a molecular weight of 821.31 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]-2,7-diazaspiro[3.5]nonan-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-chloro-2-pyridinyl)-3-fluorobenzamide is sourced from PubChem (CID 167206457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).